4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

C22H19F3N6O2S — CID 142660390

IUPAC4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3)n2)n1C
InChIInChI=1S/C22H19F3N6O2S/c1-14-27-13-20(31(14)2)19-10-11-26-21(29-19)28-16-6-8-18(9-7-16)34(32,33)30-17-5-3-4-15(12-17)22(23,24)25/h3-13,30H,1-2H3,(H,26,28,29)
InChIKeyFNCSJUFLPUZGHL-UHFFFAOYSA-N
MW488.50 g/mol
LogP4.75
Rot. Bonds6

About 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 142660390) has the molecular formula C22H19F3N6O2S and a molecular weight of 488.50 g/mol. Its IUPAC name is 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID142660390
Molecular FormulaC22H19F3N6O2S
Molecular Weight488.50 g/mol
Exact Mass488.12
IUPAC Name4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3)n2)n1C
InChIInChI=1S/C22H19F3N6O2S/c1-14-27-13-20(31(14)2)19-10-11-26-21(29-19)28-16-6-8-18(9-7-16)34(32,33)30-17-5-3-4-15(12-17)22(23,24)25/h3-13,30H,1-2H3,(H,26,28,29)
InChIKeyFNCSJUFLPUZGHL-UHFFFAOYSA-N
XLogP4.75
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 142660390) is 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is Cc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3)n2)n1C.
What is the InChIKey of 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is FNCSJUFLPUZGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2S/c1-14-27-13-20(31(14)2)19-10-11-26-21(29-19)28-16-6-8-18(9-7-16)34(32,33)30-17-5-3-4-15(12-17)22(23,24)25/h3-13,30H,1-2H3,(H,26,28,29).
What are the key properties of 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 488.50 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 142660390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).